Related papers: Exploring exact-factorization-based trajectories f…
We study the nonequilibrium dynamics of two particles confined in two spatially separated harmonic potentials and linearly coupled to the same thermally fluctuating scalar field, a cartoon for optically trapped colloids in contact with a…
The paper studies the structure of high-order adiabatic approximation of a wave function for slowly changing Hamiltonians. A constructive technique for explicit separation of fast and slow components of the wave function is developed. The…
We study the quantum dynamics of a strongly correlated electron pair in a one-dimensional lattice, focusing on the occurrence of local dissociation/pairing mechanisms induced by a site energy defect. To this end, we simulate the time…
Both the physical picture of the dynamics of atoms and molecules in intense infrared fields and its theoretical description use the concept of electron trajectories. Here we address a key question which arises in this context: Are…
The thawed Gaussian Ehrenfest dynamics is a single-trajectory method that partially includes both nuclear quantum and electronically nonadiabatic effects by combining the thawed Gaussian wavepacket dynamics with Ehrenfest dynamics. First,…
We model the evolution of a single atom in a cavity interacting with two lasers, one far off resonance which creates an optical potential lattice and one near resonance, which can interact with the atom. The atom may tunnel between sites in…
A theoretical approach was developed for an exact numerical description of a pair of ultracold atoms interacting via a central potential that are trapped in a three-dimensional optical lattice. The coupling of center-of-mass and…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
We investigate quantum dynamics with the underlying Hamiltonian being a Jacobi or a block Jacobi matrix with the diagonal and the off-diagonal terms modulated by a periodic or a limit-periodic sequence. In particular, we investigate the…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
The H\"uckel Hamiltonian is an incredibly simple tight-binding model famed for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only…
It is known that for multi-level time-dependent quantum systems one can construct superadiabatic representations in which the coupling between separated levels is exponentially small in the adiabatic limit. For a family of two-state systems…
The quantum dynamics of a one-dimensional bosonic Josephson junction is studied by solving the time-dependent many-boson Schr\"odinger equation numerically exactly. Already for weak interparticle interactions and on short time scales, the…
We study effects of electron correlation on the transport through a small interacting system connected to reservoirs using an effective Hamiltonian which describes the free quasi-particles of a Fermi liquid. The effective Hamiltonian is…
It was recently shown [Phys. Rev. Lett. 105, 123002 (2010)] that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can be exactly factorized into an electronic wavefunction and a…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…
Adiabatic transformation can be approximated as alternating unitary operators of a Hamiltonian and its parameter derivative as proposed in a gate-based approach to counterdiabatic driving (van Vreumingen, arXiv:2406.08064). In this paper,…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator, and discrete variable representation with…